3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 18416
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1(C2=NOC(C2)C(=O)O)c(n(nc1)CC)C
• Canonical SMILES: Cc1c(cnn1CC)C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C10H13N3O3/c1-3-13-6(2)7(5-11-13)8-4-9(10(14)15)16-12-8/h5,9H,3-4H2,1-2H3,(H,14,15)
• InChIKey: KOPFOJBRIDCQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydro-isoxazole-5-carboxylic acid; 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazole-5-carboxylic acid

Database IDs

• CAS Number: 957258-38-7
• MDL Number: MFCD06805568
• PubChem SID: 160981723
• PubChem CID: 6486617

CALCULATED PROPERTIES

• Acid pKa: 3.1195621
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5797683
• LogD (pH = 7.4): -2.8770678
• Log P: -0.21470216
• Molar Refractivity: 67.5367 cm^3
• Polarizability: 21.170513 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false